2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H23F3N2O6S — CID 155861040

IUPAC2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CC3(C2)OCCC3COc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4S.C2HF3O2/c1-15-4-6-18(7-5-15)26(22,23)21-13-19(14-21)16(8-10-25-19)12-24-17-3-2-9-20-11-17;3-2(4,5)1(6)7/h2-7,9,11,16H,8,10,12-14H2,1H3;(H,6,7)
InChIKeyYXLNUKLZWCOZER-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.88
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155861040) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155861040
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CC3(C2)OCCC3COc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4S.C2HF3O2/c1-15-4-6-18(7-5-15)26(22,23)21-13-19(14-21)16(8-10-25-19)12-24-17-3-2-9-20-11-17;3-2(4,5)1(6)7/h2-7,9,11,16H,8,10,12-14H2,1H3;(H,6,7)
InChIKeyYXLNUKLZWCOZER-UHFFFAOYSA-N
XLogP2.88
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862638
2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155866399
1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
CID 155863896
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124816385
N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 155863370
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869256
N,N-dimethyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
CID 131643241
2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862897
[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
CID 133143433
(5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862477
2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155856058

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155861040) is 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CC3(C2)OCCC3COc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is YXLNUKLZWCOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C2HF3O2/c1-15-4-6-18(7-5-15)26(22,23)21-13-19(14-21)16(8-10-25-19)12-24-17-3-2-9-20-11-17;3-2(4,5)1(6)7/h2-7,9,11,16H,8,10,12-14H2,1H3;(H,6,7).
What are the key properties of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 488.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).